MolNFT v1 · #21240 · protein
Borate inhibited bacillus pasteurii urease crystal structure
1S3T · Urease gamma subunit: “Borate inhibited bacillus pasteurii urease crystal structure”. X-ray diffraction, 3 ligands (NI, SO4, BO3), 4 pockets (best druggability 0.71). MolNFT v1 #21240 on GenesisL1: 3D structure, binding sites and…
- PDB
- 1S3T
- Type
- protein
- Length
- 792 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Urease gamma subunit; Urease beta subunit; Urease alpha subunit
- EC
- 3.5.1.5
- UniProt
- P41022, P41021, P41020
- Ligands
- NI, SO4, BO3
- Pockets
- 4 · best druggability 0.71
Structure
x-ray diffraction · 3 distinct chains · 30% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Urease gamma subunit (EC 3.5.1.5) | protein | 100 | 56% helix, 18% strand | P41022 |
| B | Urease beta subunit (EC 3.5.1.5) | protein | 122 | 15% helix, 31% strand | P41021 |
| C | Urease alpha subunit (EC 3.5.1.5) | protein | 570 | 29% helix, 23% strand | P41020 |
Ligands and binding sites
- NI · Nickel (II) ion · metal · 2 copies · chains C
- SO4 · Sulfate ion · ion · chains C
- BO3 · Boric acid · ion · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 754 | 0.71 | 0.77 | 76 | empty |
| 2 | 76 | 0.46 | 0.82 | 18 | NI, SO4, BO3 |
| 3 | 101 | 0.37 | 0.75 | 17 | empty |
| 4 | 64 | 0.27 | 0.73 | 16 | empty |
Interfaces
3 interfaces between chains.
- B–C · 1819 Ų buried · 32 hydrogen bonds · protein-protein
- A–C · 941 Ų buried · 15 hydrogen bonds · protein-protein
- A–B · 222 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (carboxylation).
Compared structures
- 1S3T · Borate inhibited bacillus pasteurii urease crystal structure · the same entry in another collection · chain A against A, TM-score 1.00
- P41020 · AlphaFold monomer V2.0 prediction for urease subunit alpha (P41020) · a predicted model of the same protein · chain C against A, TM-score 0.99
- P41022 · AlphaFold monomer V2.0 prediction for urease subunit gamma (P41022) · a predicted model of the same protein · chain A against A, TM-score 0.99
- P41021 · AlphaFold monomer V2.0 prediction for urease subunit beta (P41021) · a predicted model of the same protein · chain B against A, TM-score 0.98
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P41022
- Every structure of UniProt P41021
- Every structure of UniProt P41020
- Elsewhere: RCSB PDB 1S3T · PDBe 1S3T · UniProt P41022 · UniProt P41021 · UniProt P41020
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